EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	3,4-Dihydroxybenzoic acid
	Molecular Formula	C7H6O4
	IUPAC Name*	3,4-dihydroxybenzoic acid
	SMILES	C1=CC(=C(C=C1C(=O)O)O)O
	InChI	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
	InChIKey	YQUVCSBJEUQKSH-UHFFFAOYSA-N
	Synonyms	3,4-DIHYDROXYBENZOIC ACID; protocatechuic acid; 99-50-3; 4-Carboxy-1,2-dihydroxybenzene; Protocatehuic acid; protocatechuate; Benzoic acid, 3,4-dihydroxy-; 4,5-Dihydroxybenzoic acid; 3,4-Dihydroxybenzoicacid; protocatechuicacid; MFCD00002509; Catechol-4-carboxylic Acid; CCRIS 6291; 3, 4-Dihydroxybenzoic acid; CHEMBL37537; MLS000737807; 36R5QJ8L4B; EINECS 202-760-0; CHEBI:36062; NSC 16631; BRN 1448841; NSC-16631; 1ykp; 3,4-Dihydroxy Benzoic Acid; NSC16631; DB03946; SMR000528167; UNII-36R5QJ8L4B; C00230; D-3487; Hypogallic acid; b-Resorcylate; beta-Resorcylate; b-resorcylic acid; 4fht; Protacatechuic Acid; ZINCSELENITE; Carbohydroquinonic acid; cid_72; Protocatechuic Acid,(S); PROTOCATECHOIC ACID; DSSTox_CID_1212; Protocatechuic acid (M1); bmse000328; 3,4-dihydroxy-benzoic acid; DSSTox_RID_76012; DSSTox_GSID_21212; SCHEMBL39435; 3,4-Dihydroxybenzoate, VIII; Pyrocatechol-4-carboxylic Acid; DTXSID4021212; FEMA NO. 4430; PROTOCATECHUIC ACID [MI]; ZINC13246; PROTOCATECHUIC ACID (PCA); HMS2270A17; KUC104409N; ACT07872; HY-N0294; Tox21_200167; BBL012232; BDBM50100861; DIHYDROXYBENZOIC ACID, 3,4-; s3975; STL163570; AKOS000119632; AC-9617; CCG-207950; CS-6092; KSC-10-128; CAS-99-50-3; NCGC00246757-01; NCGC00246757-02; NCGC00257721-01; 3,4-DIHYDROXYBENZOIC ACID [INCI]; AS-10808; SY014104; DB-021903; AM20060767; FT-0600028; 3,4-Dihydroxybenzoic acid, >=97.0% (T); EN300-21544; 3,4-Dihydroxybenzoic acid, analytical standard; F11285; 3,4-dihydroxybenzoate;3,4-Dihydroxybenzoic acid; 002D509; A846038; AE-562/40524392; DROXIDOPA METABOLITE (PROTOCATECHOIC ACID); Q418599; 976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F; Z104501142; 3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%; Protocatechuic acid, primary pharmaceutical reference standard; PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE) [DSC]; Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard; 1225528-47-1
	CAS	99-50-3
	PubChem CID	72
	ChEMBL ID	CHEMBL37537

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Hydroxybenzoic acid deriv	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	154.12	ALogp:	1.1
HBD:	3	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.469	MDCK Permeability:	0.00000639
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.032	20% Bioavailability (F20%):	0.367
30% Bioavailability (F30%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.185	Plasma Protein Binding (PPB):	41.69%
Volume Distribution (VD):	0.395	Fu:	48.11%

ADMET: Metabolism

CYP1A2-inhibitor:	0.033	CYP1A2-substrate:	0.086
CYP2C19-inhibitor:	0.034	CYP2C19-substrate:	0.043
CYP2C9-inhibitor:	0.117	CYP2C9-substrate:	0.102
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.124
CYP3A4-inhibitor:	0.045	CYP3A4-substrate:	0.036

ADMET: Excretion

Clearance (CL):

11.905

Half-life (T1/2):

0.941

ADMET: Toxicity

hERG Blockers:	0.023	Human Hepatotoxicity (H-HT):	0.485
Drug-inuced Liver Injury (DILI):	0.842	AMES Toxicity:	0.068
Rat Oral Acute Toxicity:	0.112	Maximum Recommended Daily Dose:	0.006
Skin Sensitization:	0.452	Carcinogencity:	0.046
Eye Corrosion:	0.205	Eye Irritation:	0.973
Respiratory Toxicity:	0.783

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000296		0.605			D0V9EN		0.561
ENC000035		0.605			D08HVR		0.535
ENC000097		0.568			D0BA6T		0.511
ENC001440		0.561			D0I3RO		0.511
ENC000029		0.538			D0C4YC		0.487
ENC000127		0.535			D0P7JZ		0.479
ENC000069		0.526			D07MOX		0.452
ENC000329		0.514			D01WJL		0.450
ENC004146		0.511			D0T7OW		0.439
ENC001090		0.500			D0U0OT		0.438

*Note: the compound similarity was calculated by RDKIT.